Version2.0 2020-01-23T07:50:57Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 08-Nov-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCOc1ccc(cc1)NC(=O)Cc2nnc(n2CC=C)SCC(=O)Nc3ccc4c(c3)OCCO4 C39767196 RHF 6-31G(d) (6D,7F) CCOc1ccc(cc1)NC(=O)Cc2nnc(n2CC=C)SCC(=O)Nc3ccc4c(c3)OCCO4 C01[X(C25H27N5O5S1)] 183 C1 598 CCOc1ccc(cc1)NC(=O)Cc1nnc(n1CC=C)SCC(=O)Nc1ccc2c(c1)OCCO2 CCOc1ccc(cc1)NC(=O)Cc1nnc(n1CC=C)SCC(=O)Nc1ccc2c(c1)OCCO2 CCOc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccc4OCCOc4c3)n2CC=C)cc1 InChIKey=BSXHLYBENVFVOM-UHFFFAOYSA-N InChI=1S/C25H27N5O5S/c1-3-11-30-22(15-23(31)26-17-5-8-19(9-6-17)33-4-2)28-29-25(30)36-16-24(32)27-18-7-10-20-21(14-18)35-13-12-34-20/h3,5-10,14H,1,4,11-13,15-16H2,2H3,(H,26,31)(H,27,32) InChI=1/C25H27N5O5S/c1-3-11-30-22(15-23(31)26-17-5-8-19(9-6-17)33-4-2)28-29-25(30)36-16-24(32)27-18-7-10-20-21(14-18)35-13-12-34-20/h3,5-10,14H,1,4,11-13,15-16H2,2H3,(H,26,31)(H,27,32)/f/h26-27H CCOc1ccc(cc1)NC(=O)Cc2nnc(n2CC=C)SCC(=O)Nc3ccc4c(c3)OCCO4 C01[X(C25H27N5O5S1)] 183 C01 598 CCOc1ccc(cc1)NC(=O)Cc1nnc(n1CC=C)SCC(=O)Nc1ccc2c(c1)OCCO2 C=CCN1[C@@H](NN[C@H]1SCC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)Nc1ccc(cc1)OCC CCOc1ccc(NC(=O)C[C@@H]2NN[C@@H](SCC(=O)Nc3ccc4OCCOc4c3)N2CC=C)cc1 InChIKey=NWLJHQNGUWTVIC-RCZVLFRGSA-N InChI=1S/C25H31N5O5S/c1-3-11-30-22(15-23(31)26-17-5-8-19(9-6-17)33-4-2)28-29-25(30)36-16-24(32)27-18-7-10-20-21(14-18)35-13-12-34-20/h3,5-10,14,22,25,28-29H,1,4,11-13,15-16H2,2H3,(H,26,31)(H,27,32)/t22-,25-/m1/s1 InChI=1/C25H31N5O5S/c1-3-11-30-22(15-23(31)26-17-5-8-19(9-6-17)33-4-2)28-29-25(30)36-16-24(32)27-18-7-10-20-21(14-18)35-13-12-34-20/h3,5-10,14,22,25,28-29H,1,4,11-13,15-16H2,2H3,(H,26,31)(H,27,32)/t22-,25-/m1/s1/f/h26-27H 3615.9116129710 -2006.4703547 1-A 40367.4259 134 464 598 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 5.0095 9.0222 13.2008 20.4533 21.8366 30.9287 33.5509 35.1549 45.4453 54.2716 56.8328 74.2647 84.3986 94.2589 101.9331 110.4704 114.6293 120.0325 129.4821 155.8770 173.3742 175.6013 189.5520 207.2556 232.6085 263.1035 271.5697 278.1828 297.9143 311.7413 326.3491 349.8847 352.9906 395.9669 409.5718 418.4147 425.7564 431.2126 442.2626 460.3821 463.8170 483.7323 509.1730 515.2075 521.4865 529.9947 548.6623 555.5710 578.7613 588.9713 608.6935 626.2165 640.4697 653.7536 680.8642 690.7692 695.2662 699.3748 745.6665 776.6668 777.3134 785.4643 787.8949 794.7748 826.9983 833.9832 844.2238 863.0926 899.0137 908.9872 913.8799 924.7881 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0.13123 0.02894 0.02488 7.21 12.98 18.99 29.43 31.42 44.50 48.27 50.58 65.39 78.08 81.77 106.85 121.43 135.62 146.66 158.94 164.93 172.70 186.30 224.27 249.45 252.65 272.72 298.19 334.67 378.55 390.73 400.24 428.63 448.53 469.54 503.41 507.87 569.71 589.28 602.01 612.57 620.42 636.32 662.39 667.33 695.98 732.59 741.27 750.30 762.54 789.40 799.34 832.71 847.40 875.77 900.99 921.49 940.61 979.61 993.86 1000.33 1006.24 1072.85 1117.45 1118.38 1130.11 1133.61 1143.50 1189.87 1199.92 1214.65 1241.80 1293.48 1307.83 1314.87 1330.56 1358.20 1368.14 1376.69 1391.72 1403.97 1445.24 1458.22 1460.70 1468.90 1487.01 1504.25 1510.84 1518.38 1535.56 1561.07 1565.49 1582.29 1590.08 1600.09 1600.68 1645.16 1685.93 1700.65 1733.18 1741.36 1743.93 1753.65 1794.21 1799.40 1809.05 1822.39 1826.07 1845.53 1854.95 1871.83 1872.73 1881.71 1928.97 1933.46 1948.30 1957.49 1992.81 2006.62 2036.80 2042.54 2052.74 2060.19 2060.32 2070.68 2098.20 2109.43 2112.88 2145.77 2177.01 2214.09 2218.88 2223.53 2252.01 2262.74 2270.95 2273.20 2284.39 2307.22 2308.20 2336.07 2343.93 2367.00 2376.83 2379.31 2385.20 2414.80 2427.19 2438.58 2444.66 2490.65 2498.98 2543.68 2588.12 2597.66 2634.87 2637.66 2700.63 2811.15 2833.50 4601.92 4627.71 4633.33 4647.03 4656.46 4693.45 4695.44 4700.41 4722.03 4741.96 4758.25 4760.77 4773.32 4775.03 4791.71 4794.61 4823.47 4824.85 4848.42 4878.20 4878.41 4902.00 4916.71 4964.27 4990.72 5531.11 5563.26 0.540614 0.572884 0.573828 0.466738 -2005.929741 -2005.897471 -2005.896527 -2006.003617 3.591816D-04 MUNgauss RevisionA2.0 retrievium 23-Jan-2020 DUDE CCOc1ccc(cc1)NC(=O)Cc2nnc(n2CC=C)SCC(=O)Nc3ccc4c(c3)OCCO4 C39767196 RHF 6-31G(d) (6D,10F) C1 509.173291 |X|Y|Z| 180.101438 82.271566 34.092575 79.642017 28 6 7 8 16 20 5 2 1 |36.858105| |12.572669|36.858105| |8.083615|13.566708|73.516695| |5.228971|7.982313|25.080621|36.858105| |4.084369|5.246469|14.555863|13.688848|36.858105| |3.194824|3.971639|9.391287|7.894653|13.829346|36.858105| |2.968956|3.772008|8.177563|6.817588|7.940782|13.665379|36.858105| |3.336061|4.498506|9.234725|7.944239|6.936112|7.973216|13.787717|36.858105| |4.396628|6.689816|13.968666|13.767177|7.967706|6.861479|7.885997|13.715094|36.858105| |2.436015|2.963042|6.094763|4.526415|5.125626|7.708182|13.454522|7.944066|5.165287|53.358707| |2.159594|2.539929|5.211512|3.674567|4.315855|6.243166|7.657115|5.203394|3.908645|19.177956|36.858105| |2.158325|2.498481|5.223321|3.620982|4.482325|6.481556|6.519006|4.495748|3.628510|11.429274|15.867713|73.516695| |1.867753|2.159121|4.282120|2.899034|3.228755|4.193133|5.026007|4.011430|3.134702|10.747340|12.464719|14.224395|36.858105| |1.813381|2.099656|4.070541|2.726535|2.912631|3.610389|4.442936|3.868090|3.034056|8.682048|7.587823|9.956364|12.732918|36.858105| |1.797762|2.090603|3.971928|2.643708|2.727927|3.279195|4.128696|3.864355|3.029557|7.639273|5.636170|7.630775|7.742197|14.866134|53.358707| |1.716619|1.980444|3.704554|2.419839|2.453560|2.851781|3.478976|3.392177|2.765674|5.872226|4.317676|6.328814|5.304004|8.904500|18.987876|53.358707| |1.688545|1.933180|3.648495|2.372325|2.444534|2.846241|3.370478|3.195470|2.648252|5.609315|4.388010|6.706686|5.298832|8.910810|12.150857|20.187103|36.858105| |1.742453|1.996789|3.849954|2.535149|2.697130|3.247348|3.816282|3.404076|2.777100|6.695368|5.817700|8.810617|7.513975|13.969737|11.921915|11.902211|14.011584|53.358707| |1.694729|1.916062|3.731728|2.426635|2.639543|3.152900|3.484545|3.041724|2.566580|5.783174|5.317819|9.190885|6.112397|7.502237|7.219328|7.204076|7.484681|17.721109|36.858105| |1.512458|1.684739|3.264054|2.085287|2.270758|2.665331|2.865176|2.522030|2.175639|4.678454|4.278758|7.599927|5.201718|5.747404|5.952044|5.874328|5.563388|10.505135|12.658782|36.858105| |1.474757|1.629253|3.181362|2.019830|2.235477|2.620905|2.728135|2.365738|2.066880|4.386015|4.090991|7.704631|4.780130|4.636982|4.925672|4.672054|4.093794|7.316667|7.657653|14.451933|36.858105| |1.563637|1.761733|3.281720|2.080523|2.121062|2.383962|2.708609|2.629701|2.283401|4.205593|3.250411|5.302823|3.640663|4.956737|6.723623|9.509814|10.829399|9.458167|5.881478|4.828589|3.624514|388.023441| |1.516820|1.708200|3.118575|1.958195|1.948059|2.148566|2.463669|2.486964|2.185250|3.749558|2.762810|4.440904|3.065135|4.033908|6.143301|9.075148|7.108281|6.470621|3.905082|3.418656|2.765764|74.774792|36.858105| |1.407906|1.564485|2.832686|1.748507|1.732681|1.876354|2.101211|2.131269|1.923997|3.112795|2.297605|3.788237|2.488657|3.085644|4.519265|5.925459|4.683433|4.872387|3.195645|2.905049|2.421330|49.761008|12.526811|36.858105| |1.368187|1.509674|2.744500|1.685035|1.681734|1.815193|2.001920|2.009073|1.829299|2.944969|2.204862|3.701334|2.365246|2.875736|4.052409|5.105205|4.244209|4.643993|3.209566|2.954958|2.468976|47.659424|7.991149|15.921741|73.516695| |1.356815|1.502044|2.690109|1.647400|1.615813|1.731963|1.936939|1.993143|1.818808|2.838008|2.062879|3.394284|2.220334|2.689086|4.020733|5.087617|3.754419|4.052351|2.651422|2.445666|2.092597|34.144629|7.955759|14.039352|14.924711|53.358707| |1.264227|1.385016|2.465804|1.492316|1.460394|1.547934|1.707167|1.759449|1.631793|2.467040|1.793914|2.987930|1.908309|2.244499|3.298418|3.983274|2.952331|3.342119|2.251809|2.112842|1.845858|25.946227|5.044064|7.620108|11.520654|18.350093|36.858105| |1.211061|1.316952|2.350195|1.414123|1.390785|1.468248|1.599451|1.635860|1.528758|2.297748|1.686574|2.845853|1.781136|2.067049|2.965798|3.514773|2.681583|3.113815|2.160181|2.047218|1.801342|24.037749|4.204937|6.261461|11.626400|10.482353|13.698279|36.858105| |1.134144|1.223700|2.173698|1.297094|1.273017|1.333654|1.441070|1.476681|1.394050|2.053207|1.503938|2.551960|1.577677|1.798386|2.569271|2.971020|2.245084|2.670117|1.870397|1.789251|1.600249|19.310310|3.232513|4.309950|7.953850|6.978001|7.961665|13.766462|36.858105| |1.104991|1.190324|2.102330|1.250533|1.221050|1.274493|1.378771|1.421905|1.347439|1.958349|1.423914|2.407437|1.492403|1.690359|2.438014|2.791462|2.066026|2.467433|1.712652|1.639526|1.476686|17.153390|2.907051|3.666875|6.398504|6.181114|6.842587|7.896852|13.797942|36.858105| |1.144542|1.239463|2.183345|1.303392|1.267236|1.325565|1.445986|1.500649|1.416097|2.060259|1.487096|2.492198|1.565428|1.784099|2.614002|3.010966|2.183725|2.577780|1.758153|1.673745|1.501816|17.821060|3.147946|3.894426|6.388335|7.073177|7.917128|6.857300|7.985160|13.728183|36.858105| |1.224295|1.337334|2.363338|1.422863|1.383628|1.457811|1.606732|1.669507|1.558815|2.308332|1.663117|2.763685|1.763712|2.045765|3.036530|3.583499|2.579321|2.970012|1.991713|1.878353|1.663537|21.331579|4.027841|5.163495|7.882893|10.880045|13.727498|7.935149|6.928056|7.941130|13.787883|36.858105| |1.107339|1.195488|2.095486|1.245707|1.206647|1.256819|1.368897|1.426843|1.353445|1.942361|1.394513|2.335048|1.464239|1.651561|2.428948|2.752269|1.968651|2.350704|1.600152|1.527648|1.382815|15.573490|2.702463|3.156002|5.158957|5.480082|5.250840|4.609423|5.235789|7.955657|14.056232|8.105857|73.516695| |1.029297|1.103485|1.934324|1.143661|1.110574|1.152565|1.245159|1.292391|1.233005|1.760502|1.269156|2.139111|1.328554|1.481715|2.156666|2.410770|1.737883|2.106725|1.451226|1.397321|1.275988|13.683774|2.292351|2.645878|4.459339|4.358332|4.033833|3.874665|4.682087|7.066417|8.183518|5.307506|24.060347|36.858105| |1.022476|1.091959|1.913834|1.127423|1.095443|1.132789|1.217040|1.261422|1.209468|1.711730|1.237073|2.098236|1.285982|1.430060|2.060308|2.300432|1.681023|2.049724|1.427811|1.372286|1.255512|13.403249|2.201313|2.578324|4.469511|4.139893|3.882540|4.037984|5.311595|8.205602|7.079169|4.689544|14.157464|12.579712|36.858105| |1.037321|1.109870|1.955806|1.156076|1.128745|1.171976|1.258827|1.297240|1.238213|1.778072|1.293357|2.198206|1.348828|1.508457|2.161756|2.434907|1.801612|2.187267|1.531736|1.475545|1.343391|14.688602|2.408282|2.915010|5.164899|4.667262|4.596506|5.226691|8.044605|14.000757|7.945918|5.216603|12.060032|7.980832|13.568116|73.516695| |17.552471|8.871919|10.251733|4.236906|3.383607|2.768932|2.646782|3.002288|3.842841|3.023806|1.975807|3.482572|1.736814|1.703695|2.320185|2.233646|1.607806|2.234748|1.589795|1.424601|1.384100|10.670070|1.471849|1.374546|2.370603|1.815789|1.249296|1.196010|1.124593|1.100208|1.140811|1.216192|1.969770|1.031108|1.024646|1.840775|0.500000| |17.577683|8.864237|12.950809|4.878134|4.008105|3.133525|2.862041|3.137334|4.017657|3.215611|2.127120|3.830892|1.835275|1.784421|2.386674|2.292182|1.674573|2.359802|1.706008|1.521416|1.486912|11.124319|1.504997|1.403738|2.441045|1.833145|1.257487|1.211552|1.135080|1.101597|1.135412|1.212426|1.946359|1.019548|1.017206|1.840100|0.300390|0.500000| |17.577349|8.864052|12.951842|4.875312|4.003756|3.131274|2.859859|3.135422|4.017376|3.216386|2.108227|3.762138|1.825702|1.751423|2.356579|2.232546|1.610823|2.275876|1.629822|1.467023|1.440809|10.558413|1.437377|1.332884|2.303475|1.749086|1.198339|1.148428|1.077173|1.050675|1.088164|1.162253|1.875256|0.982879|0.974447|1.756693|0.300392|0.300986|0.500000| |8.847955|17.537335|16.536238|7.100580|4.792328|3.806741|3.751419|4.606260|6.785225|4.050773|2.548175|4.428375|2.178580|2.159414|2.941576|2.825283|2.031084|2.825802|1.985608|1.729416|1.656682|13.272245|1.817365|1.667611|2.858631|2.178805|1.474452|1.400891|1.298870|1.261648|1.314085|1.420828|2.247329|1.163070|1.153677|2.086021|0.212562|0.212144|0.173399|0.500000| |8.848613|17.536574|16.535108|7.090625|4.784252|3.802303|3.746173|4.599820|6.783056|4.052043|2.515728|4.322844|2.162510|2.101591|2.885679|2.715740|1.920223|2.684818|1.868166|1.650686|1.593558|12.340461|1.701785|1.552329|2.644262|2.041492|1.381519|1.305764|1.214079|1.186748|1.242342|1.341888|2.139833|1.109501|1.092396|1.966793|0.212599|0.173407|0.212140|0.301021|0.500000| |4.110404|4.865984|13.485107|8.966629|17.735819|8.935344|5.642713|4.986229|5.675627|5.639581|3.731123|7.168333|2.877040|2.586445|3.278646|2.979624|2.202715|3.309626|2.431832|2.131428|2.130196|13.833105|1.782088|1.603769|2.788255|2.038452|1.364149|1.307991|1.203430|1.153948|1.191865|1.293443|2.019870|1.051145|1.039886|1.905076|0.093123|0.115536|0.115389|0.120493|0.120311|0.500000| |2.807506|3.326204|7.609360|5.638562|8.967396|17.809949|8.896561|5.665744|4.953267|9.537653|6.769124|14.441050|4.420417|3.626208|4.336322|3.751275|2.798281|4.462954|3.289492|2.826086|2.850630|16.692112|2.080158|1.822415|3.157694|2.277715|1.498683|1.429311|1.299287|1.238017|1.282360|1.407049|2.158152|1.117101|1.098943|2.027140|0.068247|0.077567|0.077495|0.088548|0.088432|0.215643|0.500000| |2.980115|3.903198|7.451479|5.659435|4.982987|5.655114|8.933656|17.694920|8.949976|9.968388|4.882795|7.201489|4.063771|4.137212|5.962646|5.243866|3.487089|4.879780|3.074923|2.544101|2.343916|20.063914|2.740235|2.311029|3.811012|2.959108|1.899594|1.744078|1.566224|1.513189|1.611196|1.808067|2.724862|1.377902|1.337254|2.440573|0.076705|0.077636|0.077580|0.113791|0.113609|0.108060|0.124258|0.500000| |4.662333|7.383732|12.434678|8.868860|5.642789|4.950189|5.646813|8.965806|17.764552|5.733485|3.302816|5.432615|2.777053|2.758973|3.843491|3.587675|2.498114|3.473843|2.343379|2.004610|1.894190|15.588784|2.148569|1.908063|3.208688|2.484844|1.646117|1.536431|1.406256|1.367021|1.442114|1.584605|2.461808|1.259737|1.234796|2.235849|0.117746|0.114581|0.114637|0.225115|0.225531|0.124275|0.107599|0.218229|0.500000| |2.324994|2.826797|5.612559|4.058829|4.288889|5.744617|9.283826|7.547061|4.878148|26.006958|9.526747|10.891035|7.760326|7.069870|9.485232|6.831420|4.478931|6.934221|4.098343|3.346678|3.065633|23.079878|2.979656|2.427095|4.013510|3.031435|1.917599|1.764376|1.570588|1.504302|1.596113|1.801561|2.679474|1.357997|1.312097|2.417712|0.059736|0.062093|0.062450|0.079581|0.080331|0.098058|0.143767|0.229602|0.116039|0.500000| |1.830074|2.113473|4.157668|2.798814|3.072350|3.914859|4.716038|3.886507|3.051110|9.767321|8.856620|10.917277|17.590621|9.113616|10.078143|6.673696|4.537984|7.728573|4.625000|4.210799|3.970557|22.892730|2.854416|2.334025|3.903075|2.890340|1.834804|1.701479|1.516456|1.447273|1.527229|1.717022|2.560015|1.307451|1.257908|2.331990|0.047452|0.049490|0.050021|0.058743|0.059634|0.076121|0.112799|0.111273|0.075828|0.215231|0.500000| |1.741417|1.981279|3.931830|2.608540|2.938164|3.726459|4.154092|3.361268|2.742365|7.869192|8.990043|13.689225|17.642723|8.894134|7.958746|6.120236|4.757494|9.319445|6.517613|6.204584|6.120499|24.702387|2.859598|2.371456|4.073480|2.867100|1.827274|1.724561|1.532811|1.444262|1.503648|1.683233|2.496465|1.281932|1.244661|2.329033|0.045007|0.047865|0.047488|0.055347|0.054763|0.074700|0.113282|0.092847|0.067963|0.151397|0.301038|0.500000| |1.814906|2.060184|4.085390|2.688242|3.004784|3.684692|3.989352|3.335631|2.798323|6.634215|6.556233|12.290673|6.685382|6.965498|6.616192|6.182772|5.768937|12.505942|17.631132|8.893404|7.276074|32.663405|3.323980|2.782053|4.956470|3.220548|2.040496|1.962562|1.720816|1.587083|1.628113|1.827886|2.655426|1.360747|1.341847|2.543063|0.046858|0.050915|0.048572|0.058994|0.055429|0.076864|0.109523|0.090963|0.069601|0.123386|0.134733|0.200802|0.500000| 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